GENERAL INFO

Title: 000297213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O4
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1043.19714358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6593 0.3691 0.9154 2.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4285 -118.0264 -131.2460 -5.3724 -12.2404 -10.2413

JOB |

Energies

Energy Value Units
SCF Done: -1043.19710060 Eh
Zero-point correction 0.259463 Eh
Thermal correction to Energy 0.277911 Eh
Thermal correction to Enthalpy 0.278856 Eh
Thermal correction to Gibbs Free Energy 0.211221 Eh
Sum of electronic and zero-point Energies -1042.937637 Eh
Sum of electronic and thermal Energies -1042.919189 Eh
Sum of electronic and thermal Enthalpies -1042.918245 Eh
Sum of electronic and thermal Free Energies -1042.985879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6526 0.5893 -0.8141 2.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8517 -117.8674 -131.3519 6.0996 -11.9729 9.9953

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